CID 6481924

1,2-dimethyl-3-[(e)-2-nitroprop-1-enyl]indole

Structural Information

Molecular Formula
C13H14N2O2
SMILES
CC1=C(C2=CC=CC=C2N1C)/C=C(\C)/[N+](=O)[O-]
InChI
InChI=1S/C13H14N2O2/c1-9(15(16)17)8-12-10(2)14(3)13-7-5-4-6-11(12)13/h4-8H,1-3H3/b9-8+
InChIKey
HJLCIJIRKOQVFD-CMDGGOBGSA-N
Compound name
1,2-dimethyl-3-[(E)-2-nitroprop-1-enyl]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.10553 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.11281 150.8
[M+Na]+ 253.09475 160.2
[M-H]- 229.09825 155.1
[M+NH4]+ 248.13935 170.2
[M+K]+ 269.06869 152.6
[M+H-H2O]+ 213.10279 149.1
[M+HCOO]- 275.10373 175.1
[M+CH3COO]- 289.11938 187.0
[M+Na-2H]- 251.08020 156.6
[M]+ 230.10498 152.1
[M]- 230.10608 152.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.